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NCID-ZINC01566616

 MMsINC code: MMs02227879
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(N(CC)CC)CCCCC
InChI:   InChI=1/C10H21NO/c1-4-7-8-9-10(12)11(5-2)6-3/h4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.77898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.06633  SlogP: 2.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622048  Sterimol/B1: 2.69121  Sterimol/B2: 3.18455  Sterimol/B3: 4.08053
  Sterimol/B4: 4.6626  Sterimol/L: 13.8439 
 
 Surface and Volume Properties
  Accessible surface: 428.4  Positive charged surface: 330.262  Negative charged surface: 98.1373  Volume: 201.625
  Hydrophobic surface: 337.745  Hydrophilic surface: 90.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.